LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000451088 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 177207.636468567 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.1448 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6676.526 -6676.526 -6838.3968 -6838.3968 313.15 313.15 177207.64 177207.64 975.67059 975.67059 1000 -6498.1925 -6498.1925 -6664.5983 -6664.5983 321.9233 321.9233 181554.28 181554.28 -421.76982 -421.76982 Loop time of 22.0941 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.261 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.521 | 21.521 | 21.521 | 0.0 | 97.41 Neigh | 0.28433 | 0.28433 | 0.28433 | 0.0 | 1.29 Comm | 0.073077 | 0.073077 | 0.073077 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19511 | 0.19511 | 0.19511 | 0.0 | 0.88 Other | | 0.02004 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825440 ave 825440 max 825440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825440 Ave neighs/atom = 206.36 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6498.1925 -6498.1925 -6664.5983 -6664.5983 321.9233 321.9233 181554.28 181554.28 -421.76982 -421.76982 2000 -6519.8065 -6519.8065 -6676.2834 -6676.2834 302.71514 302.71514 180581.94 180581.94 179.35456 179.35456 Loop time of 20.0152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.962 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.547 | 19.547 | 19.547 | 0.0 | 97.66 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 1.09 Comm | 0.052649 | 0.052649 | 0.052649 | 0.0 | 0.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.17656 | 0.17656 | 0.17656 | 0.0 | 0.88 Other | | 0.02024 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825990 ave 825990 max 825164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825164 Ave neighs/atom = 206.291 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6498.8139 -6498.8139 -6665.4109 -6665.4109 322.29325 322.29325 180958.66 180958.66 78.591713 78.591713 3000 -6478.846 -6478.846 -6655.1537 -6655.1537 341.07914 341.07914 181260.8 181260.8 37.427794 37.427794 Loop time of 19.6584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.869 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.192 | 19.192 | 19.192 | 0.0 | 97.62 Neigh | 0.21542 | 0.21542 | 0.21542 | 0.0 | 1.10 Comm | 0.052894 | 0.052894 | 0.052894 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17892 | 0.17892 | 0.17892 | 0.0 | 0.91 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825200 ave 825200 max 825200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825200 Ave neighs/atom = 206.3 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6478.846 -6478.846 -6655.1537 -6655.1537 341.07914 341.07914 181260.8 181260.8 37.427794 37.427794 4000 -6490.3167 -6490.3167 -6662.3056 -6662.3056 332.7241 332.7241 181269 181269 -114.98538 -114.98538 Loop time of 19.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.320 hours/ns, 52.217 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 97.57 Neigh | 0.21936 | 0.21936 | 0.21936 | 0.0 | 1.15 Comm | 0.051883 | 0.051883 | 0.051883 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17409 | 0.17409 | 0.17409 | 0.0 | 0.91 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824588 ave 824588 max 824588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824588 Ave neighs/atom = 206.147 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6490.3167 -6490.3167 -6662.3056 -6662.3056 332.7241 332.7241 181269 181269 -114.98538 -114.98538 5000 -6488.3581 -6488.3581 -6660.7532 -6660.7532 333.51012 333.51012 181003.77 181003.77 136.54528 136.54528 Loop time of 17.4967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.052 | 17.052 | 17.052 | 0.0 | 97.46 Neigh | 0.21874 | 0.21874 | 0.21874 | 0.0 | 1.25 Comm | 0.051815 | 0.051815 | 0.051815 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.88 Other | | 0.01977 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826356 ave 826356 max 826356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826356 Ave neighs/atom = 206.589 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 328.638166332511, Press = 49.8031159184139 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6488.3581 -6488.3581 -6660.7532 -6660.7532 333.51012 333.51012 181003.77 181003.77 136.54528 136.54528 6000 -6487.6869 -6487.6869 -6657.3587 -6657.3587 328.24147 328.24147 181352.19 181352.19 -120.92696 -120.92696 Loop time of 17.5494 on 1 procs for 1000 steps with 4000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.982 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.098 | 17.098 | 17.098 | 0.0 | 97.43 Neigh | 0.22031 | 0.22031 | 0.22031 | 0.0 | 1.26 Comm | 0.052054 | 0.052054 | 0.052054 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.91 Other | | 0.01946 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825196 ave 825196 max 825196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825196 Ave neighs/atom = 206.299 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.276513183819, Press = 12.3480208510784 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6487.6869 -6487.6869 -6657.3587 -6657.3587 328.24147 328.24147 181352.19 181352.19 -120.92696 -120.92696 7000 -6486.968 -6486.968 -6659.3747 -6659.3747 333.53247 333.53247 181188.37 181188.37 6.6886157 6.6886157 Loop time of 18.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 4.790 ns/day, 5.010 hours/ns, 55.443 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.578 | 17.578 | 17.578 | 0.0 | 97.46 Neigh | 0.21156 | 0.21156 | 0.21156 | 0.0 | 1.17 Comm | 0.051828 | 0.051828 | 0.051828 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17519 | 0.17519 | 0.17519 | 0.0 | 0.97 Other | | 0.01943 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823098 ave 823098 max 823098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823098 Ave neighs/atom = 205.774 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.985382422692, Press = -7.35331874829896 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6486.968 -6486.968 -6659.3747 -6659.3747 333.53247 333.53247 181188.37 181188.37 6.6886157 6.6886157 8000 -6487.1807 -6487.1807 -6659.2449 -6659.2449 332.8699 332.8699 180974.79 180974.79 184.68849 184.68849 Loop time of 17.4635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.947 ns/day, 4.851 hours/ns, 57.262 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 97.48 Neigh | 0.20946 | 0.20946 | 0.20946 | 0.0 | 1.20 Comm | 0.052138 | 0.052138 | 0.052138 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15824 | 0.15824 | 0.15824 | 0.0 | 0.91 Other | | 0.01942 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826816 ave 826816 max 826816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826816 Ave neighs/atom = 206.704 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.25722382955, Press = 5.95711760023172 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6487.1807 -6487.1807 -6659.2449 -6659.2449 332.8699 332.8699 180974.79 180974.79 184.68849 184.68849 9000 -6493.8498 -6493.8498 -6660.5685 -6660.5685 322.5285 322.5285 181307.1 181307.1 -149.5695 -149.5695 Loop time of 17.9628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.671 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.513 | 17.513 | 17.513 | 0.0 | 97.50 Neigh | 0.21811 | 0.21811 | 0.21811 | 0.0 | 1.21 Comm | 0.052207 | 0.052207 | 0.052207 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.89 Other | | 0.02004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825746 ave 825746 max 825746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825746 Ave neighs/atom = 206.436 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.879864049011, Press = -0.00656431537897899 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6493.8498 -6493.8498 -6660.5685 -6660.5685 322.5285 3.37113 180497 180497 93.251948 93.251948 10000 -6527.91 -6527.91 -6681.2336 -6681.2336 296.61488 296.61488 180784.45 180784.45 -94.053967 -94.053967 Loop time of 20.744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.165 ns/day, 5.762 hours/ns, 48.207 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.249 | 20.249 | 20.249 | 0.0 | 97.61 Neigh | 0.23832 | 0.23832 | 0.23832 | 0.0 | 1.15 Comm | 0.052702 | 0.052702 | 0.052702 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18402 | 0.18402 | 0.18402 | 0.0 | 0.89 Other | | 0.01989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826552 ave 826552 max 826552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826552 Ave neighs/atom = 206.638 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.364774413372, Press = 0.6001290112702 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6527.91 -6527.91 -6681.2336 -6681.2336 296.61488 296.61488 180784.45 180784.45 -94.053967 -94.053967 11000 -6530.3878 -6530.3878 -6680.3482 -6680.3482 290.10861 290.10861 180651.09 180651.09 15.879539 15.879539 Loop time of 30.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.567 hours/ns, 32.426 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.118 | 30.118 | 30.118 | 0.0 | 97.66 Neigh | 0.24265 | 0.24265 | 0.24265 | 0.0 | 0.79 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33583 | 0.33583 | 0.33583 | 0.0 | 1.09 Other | | 0.04021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827274 ave 827274 max 827274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827274 Ave neighs/atom = 206.819 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.085325266362, Press = 1.23122049724912 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6530.3878 -6530.3878 -6680.3482 -6680.3482 290.10861 290.10861 180651.09 180651.09 15.879539 15.879539 12000 -6530.3982 -6530.3982 -6683.0539 -6683.0539 295.32292 295.32292 180572.88 180572.88 65.477945 65.477945 Loop time of 27.3777 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.526 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.658 | 26.658 | 26.658 | 0.0 | 97.37 Neigh | 0.32612 | 0.32612 | 0.32612 | 0.0 | 1.19 Comm | 0.072921 | 0.072921 | 0.072921 | 0.0 | | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24016 | 0.24016 | 0.24016 | 0.0 | 0.92 Other | | 0.01981 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827388 ave 827388 max 827388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827388 Ave neighs/atom = 206.847 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.961261729872, Press = 2.12883237121989 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6551.3354 -6551.3354 -6691.4488 -6691.4488 271.05876 271.05876 179849.35 179849.35 493.41439 493.41439 13000 -6550.8431 -6550.8431 -6693.966 -6693.966 276.88105 276.88105 180124.11 180124.11 237.43666 237.43666 Loop time of 27.6552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.160 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.972 | 26.972 | 26.972 | 0.0 | 97.53 Neigh | 0.27041 | 0.27041 | 0.27041 | 0.0 | 0.98 Comm | 0.052812 | 0.052812 | 0.052812 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29959 | 0.29959 | 0.29959 | 0.0 | 1.08 Other | | 0.06032 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827098 ave 827098 max 827098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827098 Ave neighs/atom = 206.774 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.934917183139, Press = -1.61093640301434 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6550.8431 -6550.8431 -6693.966 -6693.966 276.88105 276.88105 180124.11 180124.11 237.43666 237.43666 14000 -6547.6169 -6547.6169 -6690.8365 -6690.8365 277.06794 277.06794 180626.98 180626.98 -155.45361 -155.45361 Loop time of 27.1064 on 1 procs for 1000 steps with 4000 atoms Performance: 3.187 ns/day, 7.530 hours/ns, 36.892 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.31 | 26.31 | 26.31 | 0.0 | 97.06 Neigh | 0.38392 | 0.38392 | 0.38392 | 0.0 | 1.42 Comm | 0.093302 | 0.093302 | 0.093302 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27882 | 0.27882 | 0.27882 | 0.0 | 1.03 Other | | 0.04066 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825964 ave 825964 max 825964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825964 Ave neighs/atom = 206.491 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.92482847913, Press = -1.09535790943079 Setting up Verlet run ... Unit style : metal Current step : 14000 Time se step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6491.2749 -6491.2749 -6660.5826 -6660.5826 327.53718 327.53718 181253.22 181253.22 -83.688726 -83.688726 15000 -6484.2069 -6484.2069 -6659.8722 -6659.8722 339.8365 339.8365 181061.89 181061.89 130.9478 130.9478 Loop time of 25.4837 on 1 procs for 1000 steps with 4000 atoms Performance: 3.390 ns/day, 7.079 hours/ns, 39.241 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.84 | 24.84 | 24.84 | 0.0 | 97.47 Neigh | 0.27416 | 0.27416 | 0.27416 | 0.0 | 1.08 Comm | 0.072415 | 0.072415 | 0.072415 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25769 | 0.25769 | 0.25769 | 0.0 | 1.01 Other | | 0.03971 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825344 ave 825344 max 825344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825344 Ave neighs/atom = 206.336 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.419948501887, Press = 0.964133848898866 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6484.2069 -6484.2069 -6659.8722 -6659.8722 339.8365 339.8365 181061.89 181061.89 130.9478 130.9478 16000 -6488.581 -6488.581 -6659.5542 -6659.5542 330.75929 330.75929 181369.55 181369.55 -155.50401 -155.50401 Loop time of 24.9233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.467 ns/day, 6.923 hours/ns, 40.123 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.313 | 24.313 | 24.313 | 0.0 | 97.55 Neigh | 0.28039 | 0.28039 | 0.28039 | 0.0 | 1.13 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19751 | 0.19751 | 0.19751 | 0.0 | 0.79 Other | | 0.01973 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825012 ave 825012 max 825012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825012 Ave neighs/atom = 206.253 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.603058606988, Press = 0.133786731982017 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6488.581 -6488.581 -6659.5542 -6659.5542 330.75929 330.75929 181369.55 181369.55 -155.50401 -155.50401 17000 -6486.6587 -6486.6587 -6658.7087 -6658.7087 332.84247 332.84247 180914.34 180914.34 253.35034 253.35034 Loop time of 23.492 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.526 hours/ns, 42.568 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.829 | 22.829 | 22.829 | 0.0 | 97.18 Neigh | 0.34093 | 0.34093 | 0.34093 | 0.0 | 1.45 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.44 Output | 0.025169 | 0.025169 | 0.025169 | 0.0 | 0.11 Modify | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.68 Other | | 0.03334 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825470 ave 825470 max 825470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825470 Ave neighs/atom = 206.368 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.785856780622, Press = -0.0241786818900818 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6486.6587 -6486.6587 -6658.7087 -6658.7087 332.84247 332.84247 180914.34 180914.34 253.35034 253.35034 18000 -6484.0614 -6484.0614 -6658.0915 -6658.0915 336.67302 336.67302 181523.73 181523.73 -245.04223 -245.04223 Loop time of 22.272 on 1 procs for 1000 steps with 4000 atoms Performance: 3.879 ns/day, 6.187 hours/ns, 44.899 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.095 | 20.095 | 20.095 | 0.0 | 90.23 Neigh | 0.29231 | 0.29231 | 0.29231 | 0.0 | 1.31 Comm | 0.056498 | 0.056498 | 0.056498 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.8076 | 1.8076 | 1.8076 | 0.0 | 8.12 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827824 ave 827824 max 827824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827824 Ave neighs/atom = 206.956 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.76671587128, Press = 2.10179989994639 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6484.0614 -6484.0614 -6658.0915 -6658.0915 336.67302 336.67302 181523.73 181523.73 -245.04223 -245.04223 19000 -6490.1605 -6490.1605 -6660.4947 -6660.4947 329.52312 329.52312 181287.21 181287.21 -107.78119 -107.78119 Loop time of 21.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.971 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.749 | 20.749 | 20.749 | 0.0 | 97.46 Neigh | 0.28929 | 0.28929 | 0.28929 | 0.0 | 1.36 Comm | 0.072896 | 0.072896 | 0.072896 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15886 | 0.15886 | 0.15886 | 0.0 | 0.75 Other | | 0.01954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824846 ave 824846 max 824846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824846 Ave neighs/atom = 206.212 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.686679540702, Press = -1.42154096737571 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6490.1605 -6490.1605 -6660.4947 -6660.4947 329.52312 329.52312 181287.21 181287.21 -107.78119 -107.78119 20000 -6485.7476 -6485.7476 -6659.5038 -6659.5038 336.14326 336.14326 180952.79 180952.79 214.01743 214.01743 Loop time of 29.119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.342 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.449 | 28.449 | 28.449 | 0.0 | 97.70 Neigh | 0.32708 | 0.32708 | 0.32708 | 0.0 | 1.12 Comm | 0.07335 | 0.07335 | 0.07335 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22915 | 0.22915 | 0.22915 | 0.0 | 0.79 Other | | 0.03991 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826716 ave 826716 max 826716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826716 Ave neighs/atom = 206.679 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.696304192934, Press = 1.10588066786146 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6485.7476 -6485.7476 -6659.5038 -6659.5038 336.14326 336.14326 180952.79 180952.79 214.01743 214.01743 21000 -6487.5943 -6487.5943 -6662.8809 -6662.8809 339.10368 339.10368 181371.58 181371.58 -184.80955 -184.80955 Loop time of 30.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.310 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.149 | 30.149 | 30.149 | 0.0 | 97.41 Neigh | 0.47634 | 0.47634 | 0.47634 | 0.0 | 1.54 Comm | 0.052833 | 0.052833 | 0.052833 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25185 | 0.25185 | 0.25185 | 0.0 | 0.81 Other | | 0.01978 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824768 ave 824768 max 824768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824768 Ave neighs/atom = 206.192 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.666990161877, Press = 0.473986779319154 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6487.5943 -6487.5943 -6662.8809 -6662.8809 339.10368 339.10368 181371.58 181371.58 -184.80955 -184.80955 22000 -6488.6783 -6488.6783 -6661.1148 -6661.1148 333.58999 333.58999 181056.88 181056.88 84.444112 84.444112 Loop time of 28.2852 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.857 hours/ns, 35.354 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.626 | 27.626 | 27.626 | 0.0 | 97.67 Neigh | 0.34994 | 0.34994 | 0.34994 | 0.0 | 1.24 Comm | 0.092614 | 0.092614 | 0.092614 | 0.0 | 0.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.19734 | 0.19734 | 0.19734 | 0.0 | 0.70 Other | | 0.01967 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825178 ave 825178 max 825178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825178 Ave neighs/atom = 206.294 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.725577138089, Press = 0.217219398071183 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6488.6783 -6488.6783 -6661.1148 -6661.1148 333.58999 333.58999 181056.88 181056.88 84.444112 84.444112 23000 -6488.5223 -6488.5223 -6661.5224 -6661.5224 334.68049 334.68049 181284.91 181284.91 -105.95917 -105.95917 Loop time of 26.8719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.214 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.059 | 26.059 | 26.059 | 0.0 | 96.98 Neigh | 0.38303 | 0.38303 | 0.38303 | 0.0 | 1.43 Comm | 0.092919 | 0.092919 | 0.092919 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29721 | 0.29721 | 0.29721 | 0.0 | 1.11 Other | | 0.03957 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826434 ave 826434 max 826434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826434 Ave neighs/atom = 206.608 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.670786733215, Press = 1.02094587980951 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6488.5223 -6488.5223 -6661.5224 -6661.5224 334.68049 334.68049 181284.91 181284.91 -105.95917 -105.95917 24000 -6484.4567 -6484.4567 -6657.8578 -6657.8578 335.4562 335.4562 181396.42 181396.42 -150.48088 -150.48088 Loop time of 25.3816 on 1 procs for 1000 steps with 4000 atoms Performance: 3.404 ns/day, 7.050 hours/ns, 39.399 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.842 | 24.842 | 24.842 | 0.0 | 97.87 Neigh | 0.26873 | 0.26873 | 0.26873 | 0.0 | 1.06 Comm | 0.072838 | 0.072838 | 0.072838 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17815 | 0.17815 | 0.17815 | 0.0 | 0.70 Other | | 0.01966 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823280 ave 823280 max 823280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823280 Ave neighs/atom = 205.82 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.727034948105, Press = -0.790158503898223 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6484.4567 -6484.4567 -6657.8578 -6657.8578 335.4562 335.4562 181396.42 181396.42 -150.48088 -150.48088 25000 -6487.7242 -6487.7242 -6660.9095 -6660.9095 335.0387 335.0387 180963.97 180963.97 181.05979 181.05979 Loop time of 26.9126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.210 ns/day, 7.476 hours/ns, 37.157 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.34 | 26.34 | 26.34 | 0.0 | 97.87 Neigh | 0.22653 | 0.22653 | 0.22653 | 0.0 | 0.84 Comm | 0.092534 | 0.092534 | 0.092534 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2187 | 0.2187 | 0.2187 | 0.0 | 0.81 Other | | 0.03473 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826350 ave 826350 max 826350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826350 Ave neighs/atom = 206.588 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.686020662341, Press = 0.966609548333577 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6487.7242 -6487.7242 -6660.9095 -6660.9095 335.0387 335.0387 180963.97 180963.97 181.05979 181.05979 26000 -6490.2776 -6490.2776 -6660.7487 -6660.7487 329.78792 329.78792 181435.22 181435.22 -242.62912 -242.62912 Loop time of 29.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.884 ns/day, 8.322 hours/ns, 33.380 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.22 | 29.22 | 29.22 | 0.0 | 97.53 Neigh | 0.34655 | 0.34655 | 0.34655 | 0.0 | 1.16 Comm | 0.073396 | 0.073396 | 0.073396 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29866 | 0.29866 | 0.29866 | 0.0 | 1.00 Other | | 0.01989 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824362 ave 824362 max 824362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824362 Ave neighs/atom = 206.09 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.689184941566, Press = 0.0450963076875066 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6490.2776 -6490.2776 -6660.7487 -6660.7487 329.78792 329.78792 181435.22 181435.22 -242.62912 -242.62912 27000 -6484.9772 -6484.9772 -6661.6071 -6661.6071 341.70261 341.70261 181026.84 181026.84 129.87386 129.87386 Loop time of 25.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.761 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.195 | 25.195 | 25.195 | 0.0 | 97.66 Neigh | 0.30101 | 0.30101 | 0.30101 | 0.0 | 1.17 Comm | 0.052113 | 0.052113 | 0.052113 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21168 | 0.21168 | 0.21168 | 0.0 | 0.82 Other | | 0.03997 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824870 ave 824870 max 824870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824870 Ave neighs/atom = 206.218 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.616987077549, Press = 0.322913279391358 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6484.9772 -6484.9772 -6661.6071 -6661.6071 341.70261 341.70261 181026.84 181026.84 129.87386 129.87386 28000 -6493.8065 -6493.8065 -6663.3747 -6663.3747 328.04114 328.04114 181167.64 181167.64 -53.191414 -53.191414 Loop time of 26.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.313 hours/ns, 37.985 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.648 | 25.648 | 25.648 | 0.0 | 97.42 Neigh | 0.32766 | 0.32766 | 0.32766 | 0.0 | 1.24 Comm | 0.052931 | 0.052931 | 0.052931 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27787 | 0.27787 | 0.27787 | 0.0 | 1.06 Other | | 0.01966 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825662 ave 825662 max 825662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825662 Ave neighs/atom = 206.416 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.644709875309, Press = 0.378008062558627 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6493.8065 -6493.8065 -6663.3747 -6663.3747 328.04114 328.04114 181167.64 181167.64 -53.191414 -53.191414 29000 -6488.057 -6488.057 -6659.5416 -6659.5416 331.74846 331.74846 181085.25 181085.25 91.065832 91.065832 Loop time of 26.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.318 hours/ns, 37.957 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.628 | 25.628 | 25.628 | 0.0 | 97.28 Neigh | 0.34116 | 0.34116 | 0.34116 | 0.0 | 1.29 Comm | 0.072896 | 0.072896 | 0.072896 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28355 | 0.28355 | 0.28355 | 0.0 | 1.08 Other | | 0.01981 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825438 ave 825438 max 825438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825438 Ave neighs/atom = 206.359 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.63490276163, Press = 0.244148087098059 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6488.057 -6488.057 -6659.5416 -6659.5416 331.74846 331.74846 181085.25 181085.25 91.065832 91.065832 30000 -6492.6588 -6492.6588 -6661.9716 -6661.9716 327.54699 327.54699 181223.82 181223.82 -86.7551 -86.7551 Loop time of 33.3249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.593 ns/day, 9.257 hours/ns, 30.008 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.535 | 32.535 | 32.535 | 0.0 | 97.63 Neigh | 0.39016 | 0.39016 | 0.39016 | 0.0 | 1.17 Comm | 0.093091 | 0.093091 | 0.093091 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28686 | 0.28686 | 0.28686 | 0.0 | 0.86 Other | | 0.01967 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825896 ave 825896 max 825896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825896 Ave neighs/atom = 206.474 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.637226814032, Press = 0.364788309875308 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6492.6588 -6492.6588 -6661.9716 -6661.9716 327.54699 327.54699 181223.82 181223.82 -86.7551 -86.7551 31000 -6486.8555 -6486.8555 -6655.7839 -6655.7839 326.80339 326.80339 181016.15 181016.15 178.96259 178.96259 Loop time of 34.0331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.539 ns/day, 9.454 hours/ns, 29.383 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.246 | 33.246 | 33.246 | 0.0 | 97.69 Neigh | 0.41793 | 0.41793 | 0.41793 | 0.0 | 1.23 Comm | 0.072331 | 0.072331 | 0.072331 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23707 | 0.23707 | 0.23707 | 0.0 | 0.70 Other | | 0.05958 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825878 ave 825878 max 825878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825878 Ave neighs/atom = 206.47 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.604616354279, Press = -0.00655855821972587 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6486.8555 -6486.8555 -6655.7839 -6655.7839 326.80339 326.80339 181016.15 181016.15 178.96259 178.96259 32000 -6490.0544 -6490.0544 -6663.3009 -6663.3009 335.15714 335.15714 181142.85 181142.85 -8.8439909 -8.8439909 Loop time of 34.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.507 hours/ns, 29.219 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.394 | 33.394 | 33.394 | 0.0 | 97.57 Neigh | 0.45857 | 0.45857 | 0.45857 | 0.0 | 1.34 Comm | 0.092613 | 0.092613 | 0.092613 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24025 | 0.24025 | 0.24025 | 0.0 | 0.70 Other | | 0.03978 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827162 ave 827162 max 827162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827162 Ave neighs/atom = 206.791 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.644784272369, Press = 0.766418197790875 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6490.0544 -6490.0544 -6663.3009 -6663.3009 335.15714 335.15714 181142.85 181142.85 -8.8439909 -8.8439909 33000 -6482.8177 -6482.8177 -6655.1013 -6655.1013 333.29413 333.29413 181447.14 181447.14 -149.20338 -149.20338 Loop time of 33.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.441 hours/ns, 29.422 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.136 | 33.136 | 33.136 | 0.0 | 97.49 Neigh | 0.40074 | 0.40074 | 0.40074 | 0.0 | 1.18 Comm | 0.13331 | 0.13331 | 0.13331 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25857 | 0.25857 | 0.25857 | 0.0 | 0.76 Other | | 0.05988 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824946 ave 824946 max 824946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824946 Ave neighs/atom = 206.237 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.665725811092, Press = -0.241950711574479 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6482.8177 -6482.8177 -6655.1013 -6655.1013 333.29413 333.29413 181447.14 181447.14 -149.20338 -149.20338 34000 -6486.286 -6486.286 -6660.9876 -6660.9876 337.97197 337.97197 180926.89 180926.89 214.30556 214.30556 Loop time of 33.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.282 hours/ns, 29.927 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.431 | 32.431 | 32.431 | 0.0 | 97.05 Neigh | 0.45143 | 0.45143 | 0.45143 | 0.0 | 1.35 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 1.02 Other | | 0.01961 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826330 ave 826330 max 826330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826330 Ave neighs/atom = 206.583 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.736656695408, Press = 0.456070416938102 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6486.286 -6486.286 -6660.9876 -6660.9876 337.97197 337.97197 180926.89 180926.89 214.30556 214.30556 35000 -6493.6779 -6493.6779 -6661.9144 -6661.9144 325.46488 325.46488 181266.34 181266.34 -125.78687 -125.78687 Loop time of 33.637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.344 hours/ns, 29.729 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.851 | 32.851 | 32.851 | 0.0 | 97.66 Neigh | 0.41274 | 0.41274 | 0.41274 | 0.0 | 1.23 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23996 | 0.23996 | 0.23996 | 0.0 | 0.71 Other | | 0.02016 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825486 ave 825486 max 825486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825486 Ave neighs/atom = 206.371 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.679942897293, Press = 0.235964354311088 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6493.6779 -6493.6779 -6661.9144 -6661.9144 325.46488 325.46488 181266.34 181266.34 -125.78687 -125.78687 36000 -6483.9151 -6483.9151 -6658.9022 -6658.9022 338.52446 338.52446 181100.24 181100.24 99.89507 99.89507 Loop time of 31.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.771 ns/day, 8.660 hours/ns, 32.076 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.353 | 30.353 | 30.353 | 0.0 | 97.36 Neigh | 0.33082 | 0.33082 | 0.33082 | 0.0 | 1.06 Comm | 0.093237 | 0.093237 | 0.093237 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3389 | 0.3389 | 0.3389 | 0.0 | 1.09 Other | | 0.05993 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824208 ave 824208 max 824208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824208 Ave neighs/atom = 206.052 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.687650187049, Press = 0.104940043411145 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6483.9151 -6483.9151 -6658.9022 -6658.9022 338.52446 338.52446 181100.24 181100.24 99.89507 99.89507 37000 -6488.8662 -6488.8662 -6660.9692 -6660.9692 332.94503 332.94503 181304.39 181304.39 -113.78737 -113.78737 Loop time of 26.9244 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.141 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.167 | 26.167 | 26.167 | 0.0 | 97.19 Neigh | 0.34649 | 0.34649 | 0.34649 | 0.0 | 1.29 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23821 | 0.23821 | 0.23821 | 0.0 | 0.88 Other | | 0.03981 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824748 ave 824748 max 824748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824748 Ave neighs/atom = 206.187 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.75053259137, Press = 0.146466666100252 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6488.8662 -6488.8662 -6660.9692 -6660.9692 332.94503 332.94503 181304.39 181304.39 -113.78737 -113.78737 38000 -6483.7867 -6483.7867 -6659.6725 -6659.6725 340.26308 340.26308 181138.63 181138.63 79.446517 79.446517 Loop time of 25.7915 on 1 procs for 1000 steps with 4000 atoms Performance: 3.350 ns/day, 7.164 hours/ns, 38.772 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.147 | 25.147 | 25.147 | 0.0 | 97.50 Neigh | 0.33452 | 0.33452 | 0.33452 | 0.0 | 1.30 Comm | 0.072485 | 0.072485 | 0.072485 | 0.0 | 0.28 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.2182 | 0.2182 | 0.2182 | 0.0 | 0.85 Other | | 0.01968 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824702 ave 824702 max 824702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824702 Ave neighs/atom = 206.175 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.791677124443, Press = 0.0729205357166138 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6483.7867 -6483.7867 -6659.6725 -6659.6725 340.26308 340.26308 181138.63 181138.63 79.446517 79.446517 39000 -6486.4831 -6486.4831 -6659.499 -6659.499 334.71093 334.71093 181335.63 181335.63 -117.6207 -117.6207 Loop time of 26.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.307 ns/day, 7.258 hours/ns, 38.274 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.473 | 25.473 | 25.473 | 0.0 | 97.50 Neigh | 0.31338 | 0.31338 | 0.31338 | 0.0 | 1.20 Comm | 0.072726 | 0.072726 | 0.072726 | 0.0 | 0.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.23863 | 0.23863 | 0.23863 | 0.0 | 0.91 Other | | 0.02963 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825774 ave 825774 max 825774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825774 Ave neighs/atom = 206.444 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.80533559718, Press = 0.599530928693892 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6486.4831 -6486.4831 -6659.499 -6659.499 334.71093 334.71093 181335.63 181335.63 -117.6207 -117.6207 40000 -6486.4906 -6486.4906 -6658.7616 -6658.7616 333.26996 333.26996 181257.18 181257.18 -41.26487 -41.26487 Loop time of 29.1188 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.342 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.26 | 28.26 | 28.26 | 0.0 | 97.05 Neigh | 0.38586 | 0.38586 | 0.38586 | 0.0 | 1.33 Comm | 0.092407 | 0.092407 | 0.092407 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36075 | 0.36075 | 0.36075 | 0.0 | 1.24 Other | | 0.01985 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823554 ave 823554 max 823554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823554 Ave neighs/atom = 205.888 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.845653039031, Press = -0.328340184251181 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6486.4906 -6486.4906 -6658.7616 -6658.7616 333.26996 333.26996 181257.18 181257.18 -41.26487 -41.26487 41000 -6487.0572 -6487.0572 -6661.6981 -6661.6981 337.85471 337.85471 180857.52 180857.52 268.25412 268.25412 Loop time of 25.4338 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.065 hours/ns, 39.318 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.775 | 24.775 | 24.775 | 0.0 | 97.41 Neigh | 0.30758 | 0.30758 | 0.30758 | 0.0 | 1.21 Comm | 0.093085 | 0.093085 | 0.093085 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21839 | 0.21839 | 0.21839 | 0.0 | 0.86 Other | | 0.03987 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825736 ave 825736 max 825736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825736 Ave neighs/atom = 206.434 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.888768791136, Press = 0.53259689175927 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6487.0572 -6487.0572 -6661.6981 -6661.6981 337.85471 337.85471 180857.52 180857.52 268.25412 268.25412 42000 -6487.5789 -6487.5789 -6658.4083 -6658.4083 330.48104 330.48104 181378.18 181378.18 -146.07118 -146.07118 Loop time of 24.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.584 ns/day, 6.696 hours/ns, 41.485 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.408 | 23.408 | 23.408 | 0.0 | 97.11 Neigh | 0.32631 | 0.32631 | 0.32631 | 0.0 | 1.35 Comm | 0.07279 | 0.07279 | 0.07279 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27823 | 0.27823 | 0.27823 | 0.0 | 1.15 Other | | 0.0199 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824786 ave 824786 max 824786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824786 Ave neighs/atom = 206.196 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.899303692631, Press = 0.0782669352440937 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6487.5789 -6487.5789 -6658.4083 -6658.4083 330.48104 330.48104 181378.18 181378.18 -146.07118 -146.07118 43000 -6488.7138 -6488.7138 -6659.8597 -6659.8597 331.09326 331.09326 181010.51 181010.51 137.91516 137.91516 Loop time of 26.2428 on 1 procs for 1000 steps with 4000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.106 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.512 | 25.512 | 25.512 | 0.0 | 97.22 Neigh | 0.37054 | 0.37054 | 0.37054 | 0.0 | 1.41 Comm | 0.14154 | 0.14154 | 0.14154 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19867 | 0.19867 | 0.19867 | 0.0 | 0.76 Other | | 0.01972 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825634 ave 825634 max 825634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825634 Ave neighs/atom = 206.409 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.884013093392, Press = 0.102932407271806 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6488.7138 -6488.7138 -6659.8597 -6659.8597 331.09326 331.09326 181010.51 181010.51 137.91516 137.91516 44000 -6483.2706 -6483.2706 -6655.826 -6655.826 333.82024 333.82024 181360.9 181360.9 -86.060044 -86.060044 Loop time of 24.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 3.588 ns/day, 6.688 hours/ns, 41.533 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.509 | 23.509 | 23.509 | 0.0 | 97.64 Neigh | 0.25786 | 0.25786 | 0.25786 | 0.0 | 1.07 Comm | 0.052081 | 0.052081 | 0.052081 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23838 | 0.23838 | 0.23838 | 0.0 | 0.99 Other | | 0.02008 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825996 ave 825996 max 825996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825996 Ave neighs/atom = 206.499 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.920639914009, Press = 0.307743961844902 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6483.2706 -6483.2706 -6655.826 -6655.826 333.82024 333.82024 181360.9 181360.9 -86.060044 -86.060044 45000 -6492.5672 -6492.5672 -6662.7945 -6662.7945 329.31618 329.31618 181094.7 181094.7 12.675665 12.675665 Loop time of 21.7878 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.052 hours/ns, 45.897 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.216 | 21.216 | 21.216 | 0.0 | 97.38 Neigh | 0.23981 | 0.23981 | 0.23981 | 0.0 | 1.10 Comm | 0.0525 | 0.0525 | 0.0525 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25926 | 0.25926 | 0.25926 | 0.0 | 1.19 Other | | 0.0201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825888 ave 825888 max 825888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825888 Ave neighs/atom = 206.472 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.900347904877, Press = 0.0896210732038069 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6492.5672 -6492.5672 -6662.7945 -6662.7945 329.31618 329.31618 181094.7 181094.7 12.675665 12.675665 46000 -6486.6759 -6486.6759 -6660.6938 -6660.6938 336.64945 336.64945 181088.29 181088.29 76.500332 76.500332 Loop time of 21.7006 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.082 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.136 | 21.136 | 21.136 | 0.0 | 97.40 Neigh | 0.28104 | 0.28104 | 0.28104 | 0.0 | 1.30 Comm | 0.073075 | 0.073075 | 0.073075 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19097 | 0.19097 | 0.19097 | 0.0 | 0.88 Other | | 0.01984 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825526 ave 825526 max 825526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825526 Ave neighs/atom = 206.381 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.873140817063, Press = 0.186173644880918 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6486.6759 -6486.6759 -6660.6938 -6660.6938 336.64945 336.64945 181088.29 181088.29 76.500332 76.500332 47000 -6485.9 -6485.9 -6660.6651 -6660.6651 338.09502 338.09502 181314.45 181314.45 -118.27637 -118.27637 Loop time of 21.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.711 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.263 | 21.263 | 21.263 | 0.0 | 97.20 Neigh | 0.28274 | 0.28274 | 0.28274 | 0.0 | 1.29 Comm | 0.092667 | 0.092667 | 0.092667 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21839 | 0.21839 | 0.21839 | 0.0 | 1.00 Other | | 0.01966 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824850 ave 824850 max 824850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824850 Ave neighs/atom = 206.213 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.872564514135, Press = 0.0993513054039326 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6485.9 -6485.9 -6660.6651 -6660.6651 338.09502 338.09502 181314.45 181314.45 -118.27637 -118.27637 48000 -6488.5913 -6488.5913 -6659.8522 -6659.8522 331.31573 331.31573 180912.64 180912.64 223.05587 223.05587 Loop time of 23.411 on 1 procs for 1000 steps with 4000 atoms Performance: 3.691 ns/day, 6.503 hours/ns, 42.715 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.842 | 22.842 | 22.842 | 0.0 | 97.57 Neigh | 0.3162 | 0.3162 | 0.3162 | 0.0 | 1.35 Comm | 0.0539 | 0.0539 | 0.0539 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17911 | 0.17911 | 0.17911 | 0.0 | 0.77 Other | | 0.0197 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824974 ave 824974 max 824974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824974 Ave neighs/atom = 206.244 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.871220295032, Press = 0.000473600518305548 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6488.5913 -6488.5913 -6659.8522 -6659.8522 331.31573 331.31573 180912.64 180912.64 223.05587 223.05587 49000 -6488.0561 -6488.0561 -6656.3662 -6656.3662 325.60742 325.60742 181423.91 181423.91 -163.82131 -163.82131 Loop time of 22.3307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.869 ns/day, 6.203 hours/ns, 44.781 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.752 | 21.752 | 21.752 | 0.0 | 97.41 Neigh | 0.27939 | 0.27939 | 0.27939 | 0.0 | 1.25 Comm | 0.052908 | 0.052908 | 0.052908 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20631 | 0.20631 | 0.20631 | 0.0 | 0.92 Other | | 0.03982 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824866 ave 824866 max 824866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824866 Ave neighs/atom = 206.216 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.852854157536, Press = 0.540748974118994 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6488.0561 -6488.0561 -6656.3662 -6656.3662 325.60742 325.60742 181423.91 181423.91 -163.82131 -163.82131 50000 -6490.4458 -6490.4458 -6660.6651 -6660.6651 329.30087 329.30087 181167.22 181167.22 -2.018639 -2.018639 Loop time of 22.6704 on 1 procs for 1000 steps with 4000 atoms Performance: 3.811 ns/day, 6.297 hours/ns, 44.110 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.008 | 22.008 | 22.008 | 0.0 | 97.08 Neigh | 0.29332 | 0.29332 | 0.29332 | 0.0 | 1.29 Comm | 0.07363 | 0.07363 | 0.07363 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25578 | 0.25578 | 0.25578 | 0.0 | 1.13 Other | | 0.03969 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824068 ave 824068 max 824068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824068 Ave neighs/atom = 206.017 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.896721510593, Press = -0.15718430284342 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6490.4458 -6490.4458 -6660.6651 -6660.6651 329.30087 329.30087 181167.22 181167.22 -2.018639 -2.018639 51000 -6491.6955 -6491.6955 -6663.504 -6663.504 332.37534 332.37534 181032.41 181032.41 70.311872 70.311872 Loop time of 29.5352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.204 hours/ns, 33.858 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.825 | 28.825 | 28.825 | 0.0 | 97.60 Neigh | 0.30938 | 0.30938 | 0.30938 | 0.0 | 1.05 Comm | 0.092923 | 0.092923 | 0.092923 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25806 | 0.25806 | 0.25806 | 0.0 | 0.87 Other | | 0.04947 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826158 ave 826158 max 826158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826158 Ave neighs/atom = 206.54 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.920282148931, Press = 0.223709703784383 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6491.6955 -6491.6955 -6663.504 -6663.504 332.37534 332.37534 181032.41 181032.41 70.311872 70.311872 52000 -6487.5329 -6487.5329 -6659.8114 -6659.8114 333.28447 333.28447 181230.97 181230.97 -38.865894 -38.865894 Loop time of 27.7293 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.703 hours/ns, 36.063 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.071 | 27.071 | 27.071 | 0.0 | 97.62 Neigh | 0.2994 | 0.2994 | 0.2994 | 0.0 | 1.08 Comm | 0.073088 | 0.073088 | 0.073088 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24066 | 0.24066 | 0.24066 | 0.0 | 0.87 Other | | 0.04564 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824896 ave 824896 max 824896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824896 Ave neighs/atom = 206.224 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.921343373252, Press = 0.0171586731692252 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6487.5329 -6487.5329 -6659.8114 -6659.8114 333.28447 333.28447 181230.97 181230.97 -38.865894 -38.865894 53000 -6486.5564 -6486.5564 -6658.6375 -6658.6375 332.9026 332.9026 181106.48 181106.48 86.514696 86.514696 Loop time of 30.2415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.400 hours/ns, 33.067 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.466 | 29.466 | 29.466 | 0.0 | 97.44 Neigh | 0.34589 | 0.34589 | 0.34589 | 0.0 | 1.14 Comm | 0.052811 | 0.052811 | 0.052811 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31722 | 0.31722 | 0.31722 | 0.0 | 1.05 Other | | 0.05959 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826074 ave 826074 max 826074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826074 Ave neighs/atom = 206.518 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.937293174713, Press = 0.193841665781237 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6486.5564 -6486.5564 -6658.6375 -6658.6375 332.9026 332.9026 181106.48 181106.48 86.514696 86.514696 54000 -6490.7395 -6490.7395 -6659.227 -6659.227 325.95047 325.95047 181424.77 181424.77 -221.36937 -221.36937 Loop time of 29.5457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.207 hours/ns, 33.846 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.659 | 28.659 | 28.659 | 0.0 | 97.00 Neigh | 0.41145 | 0.41145 | 0.41145 | 0.0 | 1.39 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.34257 | 0.34257 | 0.34257 | 0.0 | 1.16 Other | | 0.01992 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825524 ave 825524 max 825524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825524 Ave neighs/atom = 206.381 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.929862118325, Press = 0.0352624119952928 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6490.7395 -6490.7395 -6659.227 -6659.227 325.95047 325.95047 181424.77 181424.77 -221.36937 -221.36937 55000 -6486.4472 -6486.4472 -6658.7332 -6658.7332 333.29908 333.29908 180807.52 180807.52 348.89914 348.89914 Loop time of 29.8424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.509 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.047 | 29.047 | 29.047 | 0.0 | 97.33 Neigh | 0.38424 | 0.38424 | 0.38424 | 0.0 | 1.29 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25921 | 0.25921 | 0.25921 | 0.0 | 0.87 Other | | 0.03962 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826050 ave 826050 max 826050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826050 Ave neighs/atom = 206.512 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.931628527199, Press = 0.0185168251096169 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6486.4472 -6486.4472 -6658.7332 -6658.7332 333.29908 333.29908 180807.52 180807.52 348.89914 348.89914 56000 -6480.2511 -6480.2511 -6655.3969 -6655.3969 338.8315 338.8315 181565.76 181565.76 -236.93059 -236.93059 Loop time of 28.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.803 hours/ns, 35.601 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.494 | 27.494 | 27.494 | 0.0 | 97.88 Neigh | 0.31788 | 0.31788 | 0.31788 | 0.0 | 1.13 Comm | 0.073447 | 0.073447 | 0.073447 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18413 | 0.18413 | 0.18413 | 0.0 | 0.66 Other | | 0.02006 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826384 ave 826384 max 826384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826384 Ave neighs/atom = 206.596 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.966697655963, Press = 0.38508285641268 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6480.2511 -6480.2511 -6655.3969 -6655.3969 338.8315 338.8315 181565.76 181565.76 -236.93059 -236.93059 57000 -6490.4337 -6490.4337 -6663.1266 -6663.1266 334.0862 334.0862 181183.26 181183.26 -45.212383 -45.212383 Loop time of 29.9084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.308 hours/ns, 33.435 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.098 | 29.098 | 29.098 | 0.0 | 97.29 Neigh | 0.43015 | 0.43015 | 0.43015 | 0.0 | 1.44 Comm | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.67 Other | | 0.04009 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824816 ave 824816 max 824816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824816 Ave neighs/atom = 206.204 Neighbor list builds = 9 Dangerous builds = 0 181188.304391113 LAMMPS calculation completed